(2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C20H24N2O6S — CID 45268343

IUPAC(2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccccc1C(=O)NC[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C20H24N2O6S/c1-12-9-13(2)18(14(3)10-12)29(26,27)22-16(20(24)25)11-21-19(23)15-7-5-6-8-17(15)28-4/h5-10,16,22H,11H2,1-4H3,(H,21,23)(H,24,25)/t16-/m1/s1
InChIKeyOVMMVMYICJMMRY-MRXNPFEDSA-N
MW420.49 g/mol
LogP1.78
Rot. Bonds8

About (2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 45268343) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is (2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID45268343
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name(2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccccc1C(=O)NC[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C20H24N2O6S/c1-12-9-13(2)18(14(3)10-12)29(26,27)22-16(20(24)25)11-21-19(23)15-7-5-6-8-17(15)28-4/h5-10,16,22H,11H2,1-4H3,(H,21,23)(H,24,25)/t16-/m1/s1
InChIKeyOVMMVMYICJMMRY-MRXNPFEDSA-N
XLogP1.78
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45267547
(2R)-3-(benzylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45270951
(2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 139424709
N-[1-(2-methoxyphenyl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 43874177
(2R)-N-(3-methoxypropyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646042
N-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 102097356
N-[(2R)-2-(ethylamino)propyl]-2-methoxybenzamide
CID 120650635
(2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026813
(2R)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026814
(2R)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanoic acid
CID 80751486
2-methoxy-N-[2-methoxy-2-(2-methylphenyl)ethyl]benzamide
CID 90598704
2-methoxy-N-[2-(methylamino)propyl]benzamide
CID 103512789

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 45268343) is (2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is COc1ccccc1C(=O)NC[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O.
What is the InChIKey of (2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is OVMMVMYICJMMRY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-12-9-13(2)18(14(3)10-12)29(26,27)22-16(20(24)25)11-21-19(23)15-7-5-6-8-17(15)28-4/h5-10,16,22H,11H2,1-4H3,(H,21,23)(H,24,25)/t16-/m1/s1.
What are the key properties of (2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 420.49 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 45268343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).